3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide

C9H24I2N4 — CID 138397463

IUPAC3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide
SMILESCC[N+](C)(CC)CCCN=C(N)N.I.[I-]
InChIInChI=1S/C9H23N4.2HI/c1-4-13(3,5-2)8-6-7-12-9(10)11;;/h4-8H2,1-3H3,(H4,10,11,12);2*1H/q+1;;/p-1
InChIKeyXSHLCNBMAKKSGM-UHFFFAOYSA-M
MW442.13 g/mol
LogP-2.24
Rot. Bonds6

About 3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide

3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide (PubChem CID 138397463) has the molecular formula C9H24I2N4 and a molecular weight of 442.13 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide
PubChem CID138397463
Molecular FormulaC9H24I2N4
Molecular Weight442.13 g/mol
Exact Mass442.01
IUPAC Name3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide
SMILESCC[N+](C)(CC)CCCN=C(N)N.I.[I-]
InChIInChI=1S/C9H23N4.2HI/c1-4-13(3,5-2)8-6-7-12-9(10)11;;/h4-8H2,1-3H3,(H4,10,11,12);2*1H/q+1;;/p-1
InChIKeyXSHLCNBMAKKSGM-UHFFFAOYSA-M
XLogP-2.24
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.13
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)pentyl-diethyl-methylazanium;iodide;hydroiodide
CID 138397177
2-(diaminomethylideneamino)ethyl-methyl-di(tetradecyl)azanium
CID 11273820
2-(diaminomethylideneamino)ethyl-dihexadecyl-methylazanium chloride
CID 87122542
2-[2-(diaminomethylideneamino)ethyl]guanidine
CID 25831
2-(6-methylsulfanylhexyl)guanidine
CID 59806974
2-(4-butyloctyl)guanidine
CID 167172231
dodecyl-diethyl-methylazanium
CID 14494908
2-(3-hydroxypropyl)guanidine;hydrochloride
CID 118321819
2-(4-aminobutyl)guanidine
CID 22560045
2-[7-(ethylamino)heptyl]guanidine
CID 10104259
2-(5-oxoheptyl)guanidine
CID 89070451
oxalic acid;2-tetradecylguanidine
CID 88685065

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide?
The IUPAC name of 3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide (CID 138397463) is 3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide.
What is the SMILES notation for 3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide?
The canonical SMILES for 3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide is CC[N+](C)(CC)CCCN=C(N)N.I.[I-].
What is the InChIKey of 3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide?
The InChIKey is XSHLCNBMAKKSGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H23N4.2HI/c1-4-13(3,5-2)8-6-7-12-9(10)11;;/h4-8H2,1-3H3,(H4,10,11,12);2*1H/q+1;;/p-1.
What are the key properties of 3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide?
3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide has a molecular weight of 442.13 g/mol, XLogP of -2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)propyl-diethyl-methylazanium;iodide;hydroiodide is sourced from PubChem (CID 138397463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).